2-[(cyclopropylmethyl)(methyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 284598
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(N(CC2CC2)C)cc(C(=O)O)ccn1
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)CC1CC1
• InChI: InChI=1S/C11H14N2O2/c1-13(7-8-2-3-8)10-6-9(11(14)15)4-5-12-10/h4-6,8H,2-3,7H2,1H3,(H,14,15)
• InChIKey: YNMOGTVJSHJGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)(methyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(cyclopropylmethyl)(methyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(cyclopropylmethyl)(methyl)amino]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12815717
• PubChem SID: 180670129
• PubChem CID: 54596074

CALCULATED PROPERTIES

• Acid pKa: 0.8907082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19599608
• LogD (pH = 7.4): -0.17534153
• Log P: 0.20365201
• Molar Refractivity: 57.8414 cm^3
• Polarizability: 21.391844 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%